2-Aminododecan-3-yl acetate
| Internal ID | 10114b91-4464-4202-a50a-5272cbc8595e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 2-aminododecan-3-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-14(12(2)15)17-13(3)16/h12,14H,4-11,15H2,1-3H3 |
| InChI Key | OKTFCWHLWHAORS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H29NO2 |
| Molecular Weight | 243.39 g/mol |
| Exact Mass | 243.219829168 g/mol |
| Topological Polar Surface Area (TPSA) | 52.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.5096 | 50.96% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4910 | 49.10% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9671 | 96.71% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6688 | 66.88% |
| P-glycoprotein inhibitior | - | 0.8808 | 88.08% |
| P-glycoprotein substrate | - | 0.8358 | 83.58% |
| CYP3A4 substrate | - | 0.6111 | 61.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7686 | 76.86% |
| CYP3A4 inhibition | - | 0.8235 | 82.35% |
| CYP2C9 inhibition | - | 0.8450 | 84.50% |
| CYP2C19 inhibition | - | 0.8180 | 81.80% |
| CYP2D6 inhibition | - | 0.7876 | 78.76% |
| CYP1A2 inhibition | + | 0.6736 | 67.36% |
| CYP2C8 inhibition | - | 0.9681 | 96.81% |
| CYP inhibitory promiscuity | - | 0.6199 | 61.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5563 | 55.63% |
| Eye corrosion | - | 0.7613 | 76.13% |
| Eye irritation | - | 0.8394 | 83.94% |
| Skin irritation | - | 0.8009 | 80.09% |
| Skin corrosion | - | 0.9009 | 90.09% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5214 | 52.14% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | - | 0.7290 | 72.90% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6754 | 67.54% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5422 | 54.22% |
| Acute Oral Toxicity (c) | III | 0.7118 | 71.18% |
| Estrogen receptor binding | - | 0.5750 | 57.50% |
| Androgen receptor binding | - | 0.8178 | 81.78% |
| Thyroid receptor binding | + | 0.5501 | 55.01% |
| Glucocorticoid receptor binding | - | 0.6288 | 62.88% |
| Aromatase binding | - | 0.6527 | 65.27% |
| PPAR gamma | - | 0.7126 | 71.26% |
| Honey bee toxicity | - | 0.9772 | 97.72% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6663 | 66.63% |
| Fish aquatic toxicity | + | 0.7661 | 76.61% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.38% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.10% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.02% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.83% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.59% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.37% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.75% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.89% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.75% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.03% | 93.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.65% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.28% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.44% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.46% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.80% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.76% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162975572 |
| LOTUS | LTS0068835 |
| wikiData | Q105193749 |